(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C25H19Cl3N2O5 — CID 108695375

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(Cl)c(Cl)c2)c(OC)cc1Cl
InChIInChI=1S/C25H19Cl3N2O5/c1-34-19-11-18(28)20(35-2)10-15(19)23(31)21-22(14-3-4-16(26)17(27)9-14)30(25(33)24(21)32)12-13-5-7-29-8-6-13/h3-11,22,31H,12H2,1-2H3/b23-21+
InChIKeyCEXMZIACPWRZTL-XTQSDGFTSA-N
MW533.80 g/mol
LogP5.68
Rot. Bonds6

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108695375) has the molecular formula C25H19Cl3N2O5 and a molecular weight of 533.80 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108695375
Molecular FormulaC25H19Cl3N2O5
Molecular Weight533.80 g/mol
Exact Mass532.04
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(Cl)c(Cl)c2)c(OC)cc1Cl
InChIInChI=1S/C25H19Cl3N2O5/c1-34-19-11-18(28)20(35-2)10-15(19)23(31)21-22(14-3-4-16(26)17(27)9-14)30(25(33)24(21)32)12-13-5-7-29-8-6-13/h3-11,22,31H,12H2,1-2H3/b23-21+
InChIKeyCEXMZIACPWRZTL-XTQSDGFTSA-N
XLogP5.68
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600382
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108695373
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592907
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73263931
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651661
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634720
(4E)-5-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600441
(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695350
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108704986
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634480
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576675

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108695375) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(Cl)c(Cl)c2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CEXMZIACPWRZTL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19Cl3N2O5/c1-34-19-11-18(28)20(35-2)10-15(19)23(31)21-22(14-3-4-16(26)17(27)9-14)30(25(33)24(21)32)12-13-5-7-29-8-6-13/h3-11,22,31H,12H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 533.80 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).